Crystallography Open Database

Information card for entry 4113901

Preview

Coordinates	4113901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H138 Cu10 I10 N24 O6
Calculated formula	C138 H126 Cu10 I10 N24 O5.6
Title of publication	Ligand-Directed Molecular Architectures: Self-Assembly of Two-Dimensional Rectangular Metallacycles and Three-Dimensional Trigonal or Tetragonal Prisms
Authors of publication	Cheng-Yong Su; Yue-Peng Cai; Chun-Long Chen; Mark D. Smith; Wolfgang Kaim; Hans-Conrad zur Loye
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8595 - 8613
a	19.893 ± 0.006 Å
b	40.398 ± 0.013 Å
c	23.814 ± 0.009 Å
α	90°
β	108.19 ± 0.02°
γ	90°
Cell volume	18181 ± 11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2241
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178910 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39.	4113901.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113901.cif
67176	2012-09-19	cif/ Adding structures of 4113901 via cif-deposit CGI script.	4113901.cif